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126598-13-8 | 7H-1,2,4-Triazolo[3,4-b][1,3,4]thiadiazine-7-acetic acid, 6-(4-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-
CAS No: 126598-13-8 Catalog No: AG000SZK MDL No:
Product Description
Catalog Number:
AG000SZK
Chemical Name:
7H-1,2,4-Triazolo[3,4-b][1,3,4]thiadiazine-7-acetic acid, 6-(4-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-
CAS Number:
126598-13-8
Molecular Formula:
C21H19BrN4O5S
Molecular Weight:
519.3684
IUPAC Name:
2-[6-(4-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
InChI:
InChI=1S/C21H19BrN4O5S/c1-29-14-8-12(9-15(30-2)19(14)31-3)20-23-24-21-26(20)25-18(16(32-21)10-17(27)28)11-4-6-13(22)7-5-11/h4-9,16H,10H2,1-3H3,(H,27,28)
InChI Key:
QMTCKSSIBUMLCT-UHFFFAOYSA-N
SMILES:
COc1c(OC)cc(cc1OC)c1nnc2n1N=C(c1ccc(cc1)Br)C(S2)CC(=O)O
Properties
Complexity:
681
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
518.026g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
519.37g/mol
Monoisotopic Mass:
518.026g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
133A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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